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Showing structure for BMDB0064025 (Phenylalanylisoleucine)
7010565 -OEChem-12282205113D 42 42 0 1 0 0 0 0 0999 V2000 -0.3191 1.2022 1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -2.5018 -0.4505 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4885 -2.1537 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 0.4734 -0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 3.5813 0.1057 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1408 -0.6066 -0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9802 -0.4695 0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7459 0.7495 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 2.1645 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2645 -1.5097 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 1.9785 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 1.2363 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 1.5505 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -1.8463 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.6095 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -0.4149 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.4024 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.6797 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -0.8626 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -1.9035 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -1.0742 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -0.0630 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 0.5763 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.3570 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 2.0380 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 0.5087 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -2.5453 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -1.5164 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.1913 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 2.7380 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 2.1519 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 1.8181 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 1.0138 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 2.4864 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 3.8070 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 3.7670 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 4.2421 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 -0.2531 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 1.2061 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -2.4899 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -1.0373 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -2.8883 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7010565 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 118 189 21 134 74 172 125 166 80 171 94 141 15 91 55 114 175 151 115 179 43 27 36 86 97 57 71 109 2 46 133 85 105 170 117 52 130 156 120 119 167 37 69 160 22 77 107 162 142 158 35 186 149 177 61 47 165 164 138 153 126 23 101 42 140 25 163 8 98 96 58 121 28 6 182 116 38 100 39 188 139 104 112 32 132 143 157 183 82 81 124 5 110 75 13 128 60 148 30 185 174 90 169 137 111 41 24 48 12 89 11 10 127 63 122 103 178 180 17 176 45 73 16 20 31 184 146 54 83 131 173 4 7 88 34 154 95 152 161 62 147 191 44 33 65 155 14 150 40 93 18 9 168 26 92 135 123 78 144 108 56 181 72 145 106 187 190 66 79 67 3 113 84 49 76 29 99 70 64 51 53 129 68 159 19 136 102 59 50 87 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 11 0.14 12 0.57 14 0.91 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 26 0.37 3 -0.9 35 0.45 36 0.45 37 0.45 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 5 -0.85 7 0.19 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 10 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 14 anion 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 006AF90500000001 > <PUBCHEM_MMFF94_ENERGY> 40.6137 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.8 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18059849559132856007 116883 192 18270117886216795220 12363563 72 18201725024647845286 12553582 1 18338813221131151680 12788726 201 18196660596739251464 14251751 93 18335692803037308413 14251757 17 18409726300657847811 15375358 24 18270669978603369688 15635459 17 18341618182525560766 16752209 62 18192707839314877704 17357779 13 17917153801713429774 18186145 218 18408877426194331597 20600515 1 18268686407934371416 20645477 70 18200877391197847052 20671657 53 18341897398154268748 20681677 274 10663557996706960173 20871999 31 18261399961345829022 22802520 49 17972596860211634921 23559900 14 18272644654353251304 238 59 17620172661350149334 3004659 81 18187364282040308422 3323516 105 18335134310906382487 34934 24 18340200882178256172 5161694 15 18334570252698366317 6442390 28 8141789625787349520 81228 2 18341051792324739952 9709674 26 18265611176911581567 9882013 296 9295280655915654749 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 8.09 3.06 1.29 2.39 1.05 -0.12 -2.3 2.99 -0.04 -0.44 -0.23 -0.23 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.575 > <PUBCHEM_SHAPE_VOLUME> 223.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064025 (Phenylalanylisoleucine)
